[(2-Formyl-1-methyl-1H-indol-3-yl)thio]acetic acid - ≥97% , CAS No.885123-03-5

CAS: 885123-03-5 Cat. No.: F978482 PubChem CID: 11630181

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CN1C2=CC=CC=C2C(=C1C=O)SCC(=O)O
• IUPAC Name: 2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid
• InChIKey: ZBXCYUUJNVTEDW-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO3S/c1-13-9-5-3-2-4-8(9)12(10(13)6-14)17-7-11(15)16/h2-6H,7H2,1H3,(H,15,16)
• Isómeros SMILES: CN1C2=CC=CC=C2C(=C1C=O)SCC(=O)O
• PubChem CID: 11630181

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Aryl-aldehydes Alkylarylthioethers Vinylogous thioesters N-methylpyrroles Benzenoids Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Aryl thioether - Aryl-aldehyde - Alkylarylthioether - N-methylpyrrole - Substituted pyrrole - Vinylogous thioester - Benzenoid - Pyrrole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Azacycle - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aldehyde - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 249.290 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 249.046 Da
• Monoisotopic Mass: 249.046 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 310.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1